
 Xanthine, 1-methyl-3-propyl-

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.2028    2.0700    2.3538 C   0  0  0  0  0
    2.8529    1.3489    1.0609 C   0  0  0  0  0
    3.5889    1.9051   -0.1621 C   0  0  0  0  0
    5.0359    1.7303   -0.0946 N   0  0  0  0  0
    5.8673    2.7818    0.2120 C   0  0  0  0  0
    7.2161    2.6266    0.2704 C   0  0  0  0  0
    7.8787    1.3966    0.0387 C   0  0  0  0  0
    9.1016    1.2940    0.0668 O   0  0  0  0  0
    6.9929    0.3489   -0.2238 N   0  0  0  0  0
    5.5937    0.4723   -0.3491 C   0  0  0  0  0
    4.8927   -0.4915   -0.6716 O   0  0  0  0  0
    7.5652   -0.9586   -0.4770 C   0  0  0  0  0
    7.7141    3.8587    0.5779 N   0  0  0  0  0
    6.6364    4.6977    0.6964 C   0  0  0  0  0
    5.4997    4.0661    0.4798 N   0  0  0  0  0
    2.5897    1.6858    3.1754 H   0  0  0  0  0
    3.0190    3.1454    2.2674 H   0  0  0  0  0
    4.2520    1.9170    2.6244 H   0  0  0  0  0
    1.7739    1.4421    0.8890 H   0  0  0  0  0
    3.0639    0.2802    1.1807 H   0  0  0  0  0
    3.3447    2.9644   -0.3042 H   0  0  0  0  0
    3.2281    1.3800   -1.0552 H   0  0  0  0  0
    6.9029   -1.7496   -0.1122 H   0  0  0  0  0
    8.5396   -1.0690    0.0078 H   0  0  0  0  0
    7.6911   -1.0741   -1.5582 H   0  0  0  0  0
    8.6901    4.0988    0.6942 H   0  0  0  0  0
    6.7430    5.7474    0.9384 H   0  0  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  3 22  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 15  1  0  0  0
  5  6  2  0  0  0
  6 13  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
M  END

>  <Chemical Name>
Xanthine, 1-methyl-3-propyl-

>  <PubChem CID>
86344

>  <Formula>
C9H12N4O2

>  <Molecular Weight>
208.221000

>  <IUPAC Name>
1-methyl-3-propyl-7H-purine-2,6-dione

>  <XlogP>
1.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)C)NC=N2

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)C)NC=N2

>  <InChI Std. ID>
InChI=1S/C9H12N4O2/c1-3-4-13-7-6(10-5-11-7)8(14)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11)

>  <InChI Key>
MCPROACZLSAAPY-UHFFFAOYSA-N

